Phytochemicals for Breast Cancer Therapeutic Intervention: Exploratory In Silico Molecular Docking Study

Globally, cancer is a major contributor to the disease burden. A poor lifestyle and exposure to potentially dangerous environmental elements are the main causes of cancer development. Out of all cancer forms, breast cancer is most prevalent in women and has emerged as a global public health concern. Based on molecular profiles, breast cancer is often categorized into three basic subtypes: triple-negative tumors, human epidermal growth factor receptor (EGFR), and hormone estrogen receptor-positive tumors. To treat breast cancer, there has been a great deal of interest in the creation of medications that specifically target hotspot factors for cancer, such as mTOR, estrogen receptor alpha, and progesterone receptor. The main goal of the present research work is to use molecular docking studies to find phytochemical compounds derived from plants that can effectively interact with the targeted proteins that cause the onset and spread of breast cancer. 1064 phytochemical compounds derived from plant sources have been evaluated against five putative hotspot targets: the progesterone receptor, the EGFR kinase domain, the human estrogen receptor alpha ligand-binding domain, the FRB segment of mTOR, and the NUDT5 of breast cancer. According to our findings, out of all the compounds, 25 phytochemicals have potential therapeutic value for the treatment of breast cancer. Our results are in concordance with the literature which shows therapeutic efficacy in both in vitro and in vivo cancer models and further strengthen our findings. While the anticancer properties of baicalein, delphinidin 3,5-diglucoside, and morphine have already been established, more in vitro and in vivo research is necessary to determine the effectiveness of vitexin, isoskimmiwallin, nodifloretin, jaceosidin, and nepetin.   Received: 9 April 2024 | Revised: 17 July 2024 | Accepted: 26 July 2024   Conflicts of Interest The authors declare that they have no conflicts of interest to this work.   Data Availability Statement Data sharing is not applicable to this article as no new data were created or analyzed in this study.   Author Contribution Statement Arpana Parihar: Conceptualization, Methodology, Validation, Formal analysis, Investigation, Resources, Writing - original draft, Writing - review & editing, Visualization, Supervision, Project administration. Nidhi Puranik: Investigation, Resources, Writing - original draft, Writing - review & editing, Visualization. Ashok Kumar Nadda: Resources, Writing - original draft. Vikas Kumar: Resources, Writing - original draft. Keun Woo Lee: Resources, Writing - original draft. Raj Kumar: Resources, Writing - original draft. Rekha Khandia: Validation. Raju Khan: Validation, Writing - review & editing.